NPs Basic Information
|
Name |
Pregaliellalactone C
|
| Molecular Formula | C8H12O3 | |
| IUPAC Name* |
(2R)-2-(hydroxymethyl)-4-propyl-2H-furan-5-one
|
|
| SMILES |
CCCC1=C[C@@H](OC1=O)CO
|
|
| InChI |
InChI=1S/C8H12O3/c1-2-3-6-4-7(5-9)11-8(6)10/h4,7,9H,2-3,5H2,1H3/t7-/m1/s1
|
|
| InChIKey |
VSXDPQGEFUUZBK-SSDOTTSWSA-N
|
|
| Synonyms |
Pregaliellalactone C
|
|
| CAS | NA | |
| PubChem CID | 139588553 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 156.18 | ALogp: | 0.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.621 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.535 | MDCK Permeability: | 0.00002480 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.123 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.893 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.707 | Plasma Protein Binding (PPB): | 87.10% |
| Volume Distribution (VD): | 1.839 | Fu: | 29.36% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.263 | CYP1A2-substrate: | 0.599 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.189 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.638 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.748 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.157 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.996 | Half-life (T1/2): | 0.897 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.137 |
| Drug-inuced Liver Injury (DILI): | 0.319 | AMES Toxicity: | 0.048 |
| Rat Oral Acute Toxicity: | 0.173 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.469 | Carcinogencity: | 0.522 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.206 |
| Respiratory Toxicity: | 0.035 |
——————————————————————————————————————————
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC005800 |  |
0.750 | D00MIN |  |
0.250 | ||
| ENC005799 |  |
0.610 | D0Z8EX |  |
0.233 | ||
| ENC003677 |  |
0.581 | D07AHW |  |
0.220 | ||
| ENC005801 |  |
0.543 | D0L7UQ |  |
0.189 | ||
| ENC001016 |  |
0.421 | D0CL9S |  |
0.188 | ||
| ENC005303 |  |
0.360 | D07VFD |  |
0.183 | ||
| ENC000910 |  |
0.333 | D07TQV |  |
0.180 | ||
| ENC004113 |  |
0.322 | D06HLY |  |
0.180 | ||
| ENC002575 |  |
0.306 | D0Z9QR |  |
0.180 | ||
| ENC005106 |  |
0.306 | D0NU2H |  |
0.177 | ||